REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2dkt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGVR NLAQGPRGCE HYDRACLLKA PCCDKLYTCR LCHDTNEDHQ DATA SEQUENCE LDRFKVKEVQ CINCEKLQHA QQTCEDCSTL FGEYYCSICH LFDKDKRQYH DATA SEQUENCE CESCGICRIG PKEDFFHCLK CNLCLTTNLR GKHKCIESGP SSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 0.648 116.348 115.700 0.000 0.000 2.562 2 S HA 0.218 4.688 4.470 0.000 0.000 0.274 2 S C -1.008 173.592 174.600 0.000 0.000 1.160 2 S CA -0.086 58.114 58.200 0.000 0.000 0.933 2 S CB 1.211 64.411 63.200 0.000 0.000 1.100 2 S HN -0.272 8.038 8.310 0.000 0.000 0.468 3 S N 4.558 120.258 115.700 0.000 0.000 2.457 3 S HA 0.381 4.852 4.470 0.000 0.000 0.289 3 S C 0.185 174.785 174.600 0.000 0.000 1.163 3 S CA -0.464 57.736 58.200 0.000 0.000 1.078 3 S CB 0.341 63.541 63.200 0.000 0.000 0.987 3 S HN 0.256 8.566 8.310 0.000 0.000 0.482 4 G N 3.821 112.621 108.800 0.000 0.000 2.583 4 G HA2 0.265 4.225 3.960 0.000 0.000 0.280 4 G HA3 0.265 4.225 3.960 0.000 0.000 0.280 4 G C -1.646 173.254 174.900 0.000 0.000 1.376 4 G CA -0.323 44.777 45.100 0.000 0.000 1.043 4 G HN 0.147 8.437 8.290 0.000 0.000 0.538 5 S N -1.271 114.429 115.700 0.000 0.000 2.549 5 S HA 0.127 4.597 4.470 0.000 0.000 0.280 5 S C -0.024 174.576 174.600 0.000 0.000 1.109 5 S CA -0.260 57.940 58.200 0.000 0.000 0.905 5 S CB 1.343 64.543 63.200 0.000 0.000 1.081 5 S HN -0.038 8.272 8.310 0.000 0.000 0.477 6 S N 4.415 120.115 115.700 0.000 0.000 2.565 6 S HA 0.224 4.695 4.470 0.001 0.000 0.274 6 S C 0.042 174.643 174.600 0.001 0.000 1.309 6 S CA 0.291 58.491 58.200 0.001 0.000 1.043 6 S CB 0.594 63.794 63.200 0.001 0.000 0.939 6 S HN 0.258 8.568 8.310 0.000 0.000 0.504 7 G N 1.444 110.244 108.800 0.001 0.000 3.135 7 G HA2 0.107 4.067 3.960 0.001 0.000 0.278 7 G HA3 0.107 4.067 3.960 0.001 0.000 0.278 7 G C -1.228 173.672 174.900 0.001 0.000 1.302 7 G CA -0.074 45.026 45.100 0.001 0.000 0.880 7 G HN 0.048 8.339 8.290 0.001 0.000 0.574 8 G N 0.230 109.030 108.800 0.001 0.000 2.545 8 G HA2 -0.156 3.805 3.960 0.001 0.000 0.279 8 G HA3 -0.156 3.805 3.960 0.001 0.000 0.279 8 G C -0.304 174.597 174.900 0.001 0.000 1.131 8 G CA -0.384 44.717 45.100 0.001 0.000 1.100 8 G HN -0.122 8.168 8.290 0.001 0.000 0.525 9 V N -2.562 117.352 119.914 0.001 0.000 3.503 9 V HA 0.146 4.267 4.120 0.001 0.000 0.300 9 V C -0.704 175.391 176.094 0.002 0.000 1.099 9 V CA -1.265 61.036 62.300 0.001 0.000 1.117 9 V CB 0.784 32.608 31.823 0.001 0.000 1.122 9 V HN -0.396 7.795 8.190 0.001 0.000 0.476 10 R N 0.683 121.184 120.500 0.002 0.000 2.817 10 R HA 0.478 4.820 4.340 0.002 0.000 0.268 10 R C -1.401 174.900 176.300 0.002 0.000 1.027 10 R CA -1.121 54.980 56.100 0.002 0.000 0.928 10 R CB 2.420 32.721 30.300 0.003 0.000 1.228 10 R HN 0.563 8.834 8.270 0.001 0.000 0.469 11 N N -0.490 118.212 118.700 0.003 0.000 2.629 11 N HA 0.562 5.303 4.740 0.002 0.000 0.279 11 N C -1.650 173.862 175.510 0.003 0.000 1.344 11 N CA -0.770 52.281 53.050 0.002 0.000 0.789 11 N CB 1.408 39.897 38.487 0.002 0.000 1.508 11 N HN 0.071 8.453 8.380 0.003 0.000 0.516 12 L N -0.189 121.036 121.223 0.003 0.000 2.286 12 L HA 0.920 5.263 4.340 0.005 0.000 0.265 12 L C -0.990 175.883 176.870 0.005 0.000 1.012 12 L CA -0.586 54.257 54.840 0.004 0.000 0.818 12 L CB 2.164 44.225 42.059 0.004 0.000 1.337 12 L HN 0.469 8.700 8.230 0.002 0.000 0.438 13 A N 0.134 122.958 122.820 0.008 0.000 2.566 13 A HA 0.411 4.734 4.320 0.006 0.000 0.292 13 A C -1.866 175.725 177.584 0.012 0.000 1.112 13 A CA -0.393 51.650 52.037 0.009 0.000 0.707 13 A CB 1.642 20.651 19.000 0.014 0.000 1.302 13 A HN 0.103 8.257 8.150 0.008 0.000 0.409 14 Q N -0.596 119.211 119.800 0.012 0.000 2.316 14 Q HA 0.291 4.641 4.340 0.017 0.000 0.264 14 Q C -1.244 174.773 176.000 0.028 0.000 0.987 14 Q CA -0.624 55.188 55.803 0.016 0.000 0.852 14 Q CB 1.181 29.923 28.738 0.008 0.000 1.287 14 Q HN 0.132 8.407 8.270 0.008 0.000 0.448 15 G N 2.454 111.278 108.800 0.039 0.000 2.467 15 G HA2 0.350 4.354 3.960 0.074 0.000 0.178 15 G HA3 0.350 4.348 3.960 0.064 0.000 0.178 15 G C -2.366 172.578 174.900 0.074 0.000 1.461 15 G CA 0.151 45.288 45.100 0.063 0.000 0.675 15 G HN 0.271 8.581 8.290 0.033 0.000 0.659 16 P HA 0.039 4.509 4.420 0.083 0.000 0.288 16 P C -0.846 176.493 177.300 0.065 0.000 1.291 16 P CA -0.370 62.769 63.100 0.065 0.000 0.766 16 P CB 0.310 32.036 31.700 0.043 0.000 1.242 17 R N -5.677 114.866 120.500 0.071 0.000 3.770 17 R HA -0.292 4.094 4.340 0.076 0.000 0.305 17 R C -0.766 175.580 176.300 0.076 0.000 1.184 17 R CA 0.599 56.740 56.100 0.068 0.000 0.823 17 R CB -2.250 28.077 30.300 0.046 0.000 1.285 17 R HN 0.390 8.706 8.270 0.076 0.000 0.499 18 G N -4.152 104.708 108.800 0.100 0.000 3.439 18 G HA2 -0.296 3.933 3.960 0.148 0.000 0.686 18 G HA3 -0.296 3.722 3.960 0.096 0.000 0.686 18 G C -0.732 174.219 174.900 0.085 0.000 1.075 18 G CA -0.521 44.645 45.100 0.110 0.000 0.926 18 G HN -0.505 7.817 8.290 0.110 0.034 0.485 19 C N 1.026 120.390 119.300 0.107 0.000 2.354 19 C HA 0.400 4.874 4.460 0.023 0.000 0.381 19 C C 0.530 175.491 174.990 -0.048 0.000 1.240 19 C CA -2.735 56.313 59.018 0.050 0.000 2.089 19 C CB 2.435 30.256 27.740 0.136 0.000 2.234 19 C HN 0.005 8.332 8.230 0.163 0.000 0.544 20 E N -0.120 119.967 120.200 -0.189 0.000 2.219 20 E HA -0.435 3.815 4.350 -0.167 0.000 0.198 20 E C 0.593 176.989 176.600 -0.339 0.000 0.998 20 E CA 2.822 59.059 56.400 -0.271 0.000 0.818 20 E CB 0.098 29.592 29.700 -0.344 0.000 0.741 20 E HN 0.473 8.720 8.360 -0.188 0.000 0.477 21 H N -4.851 114.112 119.070 -0.177 0.000 2.268 21 H HA -0.149 4.108 4.556 -0.498 0.000 0.304 21 H C -0.362 174.512 175.328 -0.757 0.000 1.064 21 H CA 2.861 58.632 56.048 -0.462 0.000 1.316 21 H CB 0.806 30.389 29.762 -0.299 0.000 1.386 21 H HN -0.053 7.926 8.280 -0.436 0.039 0.496 22 Y N -6.879 113.516 120.300 0.158 0.000 2.615 22 Y HA 0.023 4.619 4.550 0.077 0.000 0.341 22 Y C -2.533 173.427 175.900 0.100 0.000 1.089 22 Y CA -0.721 57.443 58.100 0.106 0.000 1.049 22 Y CB 3.592 42.117 38.460 0.109 0.000 1.296 22 Y HN -0.849 7.555 8.280 0.206 0.000 0.470 23 D N 1.066 121.626 120.400 0.268 0.000 2.485 23 D HA 0.247 4.982 4.640 0.158 0.000 0.229 23 D C -1.373 175.051 176.300 0.207 0.000 1.101 23 D CA -0.374 53.737 54.000 0.185 0.000 0.906 23 D CB -0.157 40.722 40.800 0.131 0.000 1.019 23 D HN 0.292 8.843 8.370 0.302 0.000 0.516 24 R N -0.878 119.747 120.500 0.209 0.000 2.912 24 R HA 0.437 5.053 4.340 0.234 -0.135 0.262 24 R C -1.769 174.646 176.300 0.191 0.000 1.057 24 R CA -2.452 53.781 56.100 0.221 0.000 0.981 24 R CB 3.073 33.522 30.300 0.248 0.000 1.201 24 R HN -0.593 7.797 8.270 0.199 0.000 0.484 25 A N -1.695 121.281 122.820 0.261 0.000 2.676 25 A HA 0.354 4.779 4.320 0.174 0.000 0.297 25 A C -1.909 175.867 177.584 0.320 0.000 1.132 25 A CA -0.737 51.468 52.037 0.279 0.000 0.972 25 A CB 0.310 19.447 19.000 0.228 0.000 1.197 25 A HN 0.564 8.917 8.150 0.338 0.000 0.524 26 C N -3.715 115.618 119.300 0.054 0.000 2.871 26 C HA 0.791 5.273 4.460 -0.137 -0.104 0.378 26 C C -1.936 172.976 174.990 -0.129 0.000 1.052 26 C CA -2.251 56.625 59.018 -0.238 0.000 1.250 26 C CB 2.302 29.424 27.740 -1.031 0.000 1.689 26 C HN -0.703 7.511 8.230 0.080 0.064 0.506 27 L N 2.734 123.906 121.223 -0.084 0.000 2.349 27 L HA 0.234 4.759 4.340 0.029 -0.167 0.275 27 L C -0.270 176.580 176.870 -0.032 0.000 1.115 27 L CA -0.744 54.085 54.840 -0.019 0.000 0.820 27 L CB 1.374 43.425 42.059 -0.012 0.000 1.135 27 L HN 0.178 8.352 8.230 -0.092 0.000 0.445 28 L N -1.268 119.968 121.223 0.021 0.000 2.265 28 L HA 0.447 4.779 4.340 -0.013 0.000 0.288 28 L C -0.457 176.424 176.870 0.018 0.000 1.058 28 L CA -1.344 53.503 54.840 0.013 0.000 0.809 28 L CB -0.081 41.992 42.059 0.024 0.000 1.179 28 L HN -0.248 8.017 8.230 0.058 0.000 0.429 29 K N 5.305 125.701 120.400 -0.006 0.000 2.440 29 K HA -0.226 4.219 4.320 0.024 -0.110 0.270 29 K C -0.546 176.059 176.600 0.009 0.000 0.980 29 K CA 0.742 57.033 56.287 0.007 0.000 0.953 29 K CB 0.772 33.267 32.500 -0.008 0.000 0.925 29 K HN -0.443 7.793 8.250 -0.024 0.000 0.497 30 A N 3.837 126.681 122.820 0.039 0.000 2.316 30 A HA 0.503 4.786 4.320 -0.062 0.000 0.324 30 A C -2.151 175.449 177.584 0.026 0.000 1.375 30 A CA -3.837 48.206 52.037 0.009 0.000 0.882 30 A CB 0.495 19.538 19.000 0.072 0.000 1.152 30 A HN 0.497 8.686 8.150 0.065 0.000 0.512 31 P HA -0.104 4.326 4.420 0.017 0.000 0.244 31 P C -0.837 176.480 177.300 0.029 0.000 1.211 31 P CA 1.575 64.682 63.100 0.012 0.000 0.760 31 P CB -0.587 31.111 31.700 -0.003 0.000 0.961 32 C N -5.840 113.492 119.300 0.054 0.000 2.513 32 C HA 0.333 4.827 4.460 0.056 0.000 0.292 32 C C 0.839 175.898 174.990 0.115 0.000 1.359 32 C CA -0.153 58.924 59.018 0.098 0.000 1.778 32 C CB -0.003 27.854 27.740 0.194 0.000 2.180 32 C HN 0.057 8.187 8.230 0.039 0.123 0.509 33 C N -2.263 117.155 119.300 0.196 0.000 3.642 33 C HA 0.287 4.801 4.460 0.091 0.000 0.305 33 C C 0.021 175.096 174.990 0.142 0.000 1.492 33 C CA -1.530 57.595 59.018 0.178 0.000 1.809 33 C CB 1.039 28.973 27.740 0.325 0.000 2.639 33 C HN -0.227 8.130 8.230 0.210 0.000 0.672 34 D N 0.274 120.743 120.400 0.115 0.000 2.800 34 D HA -0.437 4.308 4.640 0.062 -0.067 0.232 34 D C -1.930 174.428 176.300 0.096 0.000 1.137 34 D CA 1.667 55.716 54.000 0.080 0.000 0.718 34 D CB -1.575 39.257 40.800 0.053 0.000 1.084 34 D HN 0.468 8.827 8.370 0.109 0.077 0.432 35 K N -3.805 116.692 120.400 0.162 0.000 2.280 35 K HA 0.234 4.600 4.320 0.077 0.000 0.234 35 K C -2.125 174.559 176.600 0.140 0.000 1.028 35 K CA -1.699 54.688 56.287 0.167 0.000 0.882 35 K CB 2.823 35.541 32.500 0.364 0.000 1.194 35 K HN -0.685 7.669 8.250 0.199 0.016 0.458 36 L N -2.123 119.085 121.223 -0.024 0.000 2.410 36 L HA 0.279 4.821 4.340 0.092 -0.147 0.270 36 L C -1.000 175.724 176.870 -0.244 0.000 0.983 36 L CA -0.787 54.030 54.840 -0.038 0.000 0.822 36 L CB 2.326 44.342 42.059 -0.072 0.000 1.285 36 L HN 0.052 8.174 8.230 -0.180 0.000 0.409 37 Y N 2.181 122.511 120.300 0.050 0.000 2.492 37 Y HA 0.231 4.814 4.550 0.055 0.000 0.346 37 Y C 0.816 176.750 175.900 0.057 0.000 0.997 37 Y CA -0.788 57.348 58.100 0.060 0.000 1.025 37 Y CB 3.474 41.986 38.460 0.087 0.000 1.263 37 Y HN -0.283 8.140 8.280 0.239 0.000 0.454 38 T N 2.366 117.043 114.554 0.205 0.000 2.527 38 T HA -0.462 3.962 4.350 0.124 0.000 0.258 38 T C -0.184 174.622 174.700 0.177 0.000 1.175 38 T CA 3.782 65.984 62.100 0.170 0.000 1.168 38 T CB -0.218 68.764 68.868 0.190 0.000 0.860 38 T HN 0.285 8.645 8.240 0.199 0.000 0.429 39 C N -4.480 114.936 119.300 0.193 0.000 3.028 39 C HA 0.452 4.982 4.460 0.116 0.000 0.338 39 C C -0.238 174.793 174.990 0.069 0.000 1.366 39 C CA -2.470 56.633 59.018 0.143 0.000 1.610 39 C CB 3.705 31.590 27.740 0.243 0.000 2.063 39 C HN -0.426 7.933 8.230 0.214 0.000 0.463 40 R N 0.406 120.905 120.500 -0.002 0.000 2.096 40 R HA -0.287 4.021 4.340 -0.052 0.000 0.235 40 R C 1.660 177.913 176.300 -0.077 0.000 1.127 40 R CA 2.935 59.002 56.100 -0.056 0.000 0.968 40 R CB -1.000 29.238 30.300 -0.105 0.000 0.861 40 R HN 0.410 8.673 8.270 -0.012 0.000 0.440 41 L N -2.343 118.792 121.223 -0.146 0.000 2.093 41 L HA -0.291 3.934 4.340 -0.193 0.000 0.208 41 L C 1.659 178.360 176.870 -0.282 0.000 1.085 41 L CA 2.363 57.023 54.840 -0.301 0.000 0.755 41 L CB -0.368 41.286 42.059 -0.675 0.000 0.904 41 L HN -0.530 7.625 8.230 -0.101 0.015 0.435 42 C N -1.523 117.660 119.300 -0.194 0.000 2.432 42 C HA -0.424 4.045 4.460 0.015 0.000 0.277 42 C C 1.885 176.753 174.990 -0.202 0.000 1.249 42 C CA 4.363 63.361 59.018 -0.034 0.000 1.725 42 C CB -2.098 25.743 27.740 0.169 0.000 2.028 42 C HN -0.468 7.564 8.230 -0.161 0.102 0.477 43 H N 0.961 119.785 119.070 -0.409 0.000 2.252 43 H HA -0.467 2.972 4.556 -1.861 0.000 0.292 43 H C 1.874 176.828 175.328 -0.624 0.000 1.082 43 H CA 4.008 59.546 56.048 -0.850 0.000 1.229 43 H CB -0.246 29.206 29.762 -0.517 0.000 1.353 43 H HN -0.584 7.668 8.280 -0.047 0.000 0.488 44 D N -1.020 119.145 120.400 -0.392 0.000 2.158 44 D HA -0.201 4.290 4.640 -0.542 -0.176 0.197 44 D C 2.891 179.005 176.300 -0.310 0.000 0.995 44 D CA 2.947 56.732 54.000 -0.359 0.000 0.846 44 D CB -0.196 40.524 40.800 -0.133 0.000 0.941 44 D HN -0.517 7.798 8.370 -0.091 0.000 0.456 45 T N 1.045 115.461 114.554 -0.231 0.000 2.788 45 T HA -0.274 4.019 4.350 -0.095 0.000 0.268 45 T C 1.148 175.761 174.700 -0.146 0.000 1.044 45 T CA 3.863 65.885 62.100 -0.130 0.000 1.139 45 T CB 0.107 68.953 68.868 -0.036 0.000 0.867 45 T HN -0.388 7.623 8.240 -0.222 0.095 0.454 46 N N -2.374 116.177 118.700 -0.249 0.000 2.273 46 N HA 0.185 4.879 4.740 -0.077 0.000 0.231 46 N C -1.529 173.813 175.510 -0.280 0.000 1.134 46 N CA 0.281 53.228 53.050 -0.171 0.000 0.856 46 N CB 1.304 39.802 38.487 0.018 0.000 1.068 46 N HN -0.339 7.691 8.380 -0.385 0.120 0.510 47 E N -0.755 119.207 120.200 -0.396 0.000 2.433 47 E HA 0.228 4.454 4.350 -0.207 0.000 0.278 47 E C -2.112 174.344 176.600 -0.239 0.000 0.976 47 E CA -1.319 54.840 56.400 -0.402 0.000 0.793 47 E CB 3.162 32.275 29.700 -0.978 0.000 1.311 47 E HN -0.476 7.463 8.360 -0.375 0.196 0.460 48 D N -2.648 117.722 120.400 -0.050 0.000 2.333 48 D HA -0.071 4.553 4.640 -0.027 0.000 0.208 48 D C -0.630 175.712 176.300 0.069 0.000 0.984 48 D CA 1.241 55.252 54.000 0.020 0.000 0.873 48 D CB 0.313 41.151 40.800 0.063 0.000 0.935 48 D HN 0.273 8.680 8.370 0.062 0.000 0.521 49 H N -2.657 116.377 119.070 -0.059 0.000 2.651 49 H HA 0.368 4.933 4.556 0.015 0.000 0.353 49 H C -1.728 173.654 175.328 0.090 0.000 1.178 49 H CA -2.316 53.746 56.048 0.022 0.000 1.224 49 H CB 1.379 31.180 29.762 0.065 0.000 1.702 49 H HN -0.618 7.685 8.280 0.102 0.038 0.550 50 Q N -0.521 119.336 119.800 0.095 0.000 2.241 50 Q HA 0.060 4.428 4.340 0.047 0.000 0.254 50 Q C -0.912 175.127 176.000 0.066 0.000 0.917 50 Q CA -0.657 55.185 55.803 0.064 0.000 0.919 50 Q CB 1.224 29.986 28.738 0.040 0.000 1.237 50 Q HN 0.217 8.583 8.270 0.161 0.000 0.434 51 L N 2.698 123.878 121.223 -0.072 0.000 2.360 51 L HA 0.262 4.461 4.340 -0.236 0.000 0.271 51 L C -0.938 175.845 176.870 -0.144 0.000 1.057 51 L CA -0.567 54.074 54.840 -0.332 0.000 0.803 51 L CB 2.023 43.498 42.059 -0.974 0.000 1.207 51 L HN 0.097 8.364 8.230 0.061 0.000 0.445 52 D N 1.261 121.601 120.400 -0.100 0.000 2.312 52 D HA 0.149 4.797 4.640 0.013 0.000 0.248 52 D C -0.039 176.211 176.300 -0.083 0.000 1.086 52 D CA 0.112 54.099 54.000 -0.022 0.000 0.948 52 D CB 1.255 42.084 40.800 0.050 0.000 1.162 52 D HN 0.178 8.479 8.370 -0.115 0.000 0.446 53 R N -1.587 118.835 120.500 -0.130 0.000 2.373 53 R HA 0.074 4.282 4.340 -0.220 0.000 0.221 53 R C -0.447 175.632 176.300 -0.367 0.000 0.893 53 R CA 1.608 57.517 56.100 -0.319 0.000 1.049 53 R CB 0.714 30.713 30.300 -0.502 0.000 1.119 53 R HN 0.139 8.381 8.270 -0.046 0.000 0.535 54 F N -1.294 118.691 119.950 0.059 0.000 2.453 54 F HA 0.278 4.986 4.527 0.301 0.000 0.284 54 F C 0.559 176.426 175.800 0.112 0.000 1.065 54 F CA 1.128 59.217 58.000 0.148 0.000 1.411 54 F CB 0.311 39.354 39.000 0.072 0.000 1.131 54 F HN -0.334 8.051 8.300 0.141 0.000 0.582 55 K N -1.338 119.190 120.400 0.212 0.000 1.987 55 K HA -0.190 4.193 4.320 0.105 0.000 0.216 55 K C 0.551 177.145 176.600 -0.009 0.000 1.051 55 K CA 1.374 57.715 56.287 0.090 0.000 0.942 55 K CB -0.298 32.237 32.500 0.059 0.000 0.722 55 K HN -0.467 7.923 8.250 0.232 0.000 0.444 56 V N 0.595 120.481 119.914 -0.048 0.000 2.720 56 V HA -0.161 3.911 4.120 -0.080 0.000 0.307 56 V C -0.783 175.161 176.094 -0.249 0.000 1.071 56 V CA 0.989 63.226 62.300 -0.105 0.000 1.199 56 V CB 0.381 32.152 31.823 -0.087 0.000 0.900 56 V HN -0.401 7.773 8.190 -0.027 0.000 0.494 57 K N 4.415 124.675 120.400 -0.232 0.000 2.493 57 K HA 0.097 4.003 4.320 -0.689 0.000 0.201 57 K C -0.938 175.584 176.600 -0.129 0.000 1.355 57 K CA -0.045 56.038 56.287 -0.340 0.000 0.953 57 K CB 1.037 33.391 32.500 -0.243 0.000 1.316 57 K HN -0.049 8.120 8.250 -0.134 0.000 0.522 58 E N -2.014 118.147 120.200 -0.064 0.000 2.408 58 E HA -0.160 4.194 4.350 0.008 0.000 0.259 58 E C -0.901 175.666 176.600 -0.054 0.000 1.110 58 E CA 1.046 57.430 56.400 -0.027 0.000 0.929 58 E CB 0.674 30.366 29.700 -0.013 0.000 0.971 58 E HN -0.647 7.672 8.360 -0.068 0.000 0.438 59 V N -2.923 116.937 119.914 -0.090 0.000 3.120 59 V HA 0.549 4.709 4.120 -0.107 -0.105 0.303 59 V C -2.693 173.285 176.094 -0.194 0.000 1.238 59 V CA -2.591 59.615 62.300 -0.157 0.000 1.008 59 V CB 3.637 35.303 31.823 -0.262 0.000 1.064 59 V HN -0.189 7.954 8.190 -0.079 0.000 0.434 60 Q N 0.504 120.186 119.800 -0.197 0.000 2.345 60 Q HA 0.411 4.671 4.340 -0.133 0.000 0.268 60 Q C -1.779 174.101 176.000 -0.199 0.000 1.054 60 Q CA -2.270 53.440 55.803 -0.155 0.000 0.835 60 Q CB 3.873 32.562 28.738 -0.081 0.000 1.339 60 Q HN 0.485 8.647 8.270 -0.181 0.000 0.447 61 C N 3.287 122.529 119.300 -0.097 0.000 2.459 61 C HA 0.236 4.832 4.460 0.027 -0.120 0.374 61 C C 1.225 176.255 174.990 0.067 0.000 1.241 61 C CA -0.767 58.285 59.018 0.057 0.000 2.352 61 C CB 1.243 29.123 27.740 0.234 0.000 2.490 61 C HN 0.117 8.314 8.230 -0.056 0.000 0.583 62 I N 1.692 122.335 120.570 0.121 0.000 4.070 62 I HA 0.229 4.422 4.170 0.038 0.000 0.328 62 I C 0.042 176.195 176.117 0.061 0.000 1.298 62 I CA 1.057 62.399 61.300 0.069 0.000 1.173 62 I CB 0.328 38.369 38.000 0.068 0.000 1.051 62 I HN 0.286 8.633 8.210 0.229 0.000 0.409 63 N N 0.460 119.206 118.700 0.077 0.000 2.220 63 N HA -0.051 4.702 4.740 0.023 0.000 0.182 63 N C 0.476 175.999 175.510 0.022 0.000 1.023 63 N CA 2.908 55.977 53.050 0.032 0.000 0.856 63 N CB 0.653 39.140 38.487 0.001 0.000 0.997 63 N HN -0.532 7.927 8.380 0.132 0.000 0.429 64 C N -2.723 116.597 119.300 0.033 0.000 3.115 64 C HA 0.320 4.786 4.460 0.011 0.000 0.277 64 C C -0.864 174.140 174.990 0.023 0.000 1.460 64 C CA -2.014 57.016 59.018 0.020 0.000 1.789 64 C CB -0.044 27.705 27.740 0.014 0.000 2.674 64 C HN -0.585 7.681 8.230 0.059 0.000 0.582 65 E N -1.302 118.914 120.200 0.028 0.000 2.257 65 E HA -0.516 4.111 4.350 0.014 -0.269 0.224 65 E C -1.185 175.423 176.600 0.013 0.000 1.286 65 E CA 0.890 57.300 56.400 0.015 0.000 0.716 65 E CB -1.696 28.007 29.700 0.005 0.000 1.159 65 E HN 0.161 8.478 8.360 0.036 0.064 0.367 66 K N -1.258 119.158 120.400 0.026 0.000 2.130 66 K HA 0.127 4.454 4.320 0.013 0.000 0.268 66 K C -0.879 175.727 176.600 0.010 0.000 0.983 66 K CA -0.838 55.462 56.287 0.022 0.000 0.893 66 K CB 1.531 34.053 32.500 0.035 0.000 1.066 66 K HN -0.546 7.721 8.250 0.046 0.010 0.450 67 L N 4.968 126.193 121.223 0.003 0.000 2.417 67 L HA -0.036 4.290 4.340 -0.024 0.000 0.268 67 L C -0.584 176.288 176.870 0.003 0.000 1.158 67 L CA 0.654 55.490 54.840 -0.007 0.000 0.819 67 L CB 1.310 43.368 42.059 -0.002 0.000 1.112 67 L HN 0.360 8.594 8.230 0.006 0.000 0.458 68 Q N 1.499 121.294 119.800 -0.009 0.000 2.907 68 Q HA 0.218 4.595 4.340 0.061 0.000 0.310 68 Q C -2.568 173.452 176.000 0.032 0.000 0.861 68 Q CA -1.039 54.777 55.803 0.022 0.000 0.769 68 Q CB 1.368 30.108 28.738 0.004 0.000 1.465 68 Q HN -0.295 7.958 8.270 -0.029 0.000 0.449 69 H N -1.345 117.700 119.070 -0.042 0.000 2.748 69 H HA 0.488 5.207 4.556 -0.042 -0.189 0.315 69 H C -0.762 174.554 175.328 -0.019 0.000 1.429 69 H CA -2.127 53.903 56.048 -0.031 0.000 1.444 69 H CB 2.472 32.231 29.762 -0.006 0.000 1.827 69 H HN -0.391 8.126 8.280 0.223 -0.103 0.754 70 A N -0.018 122.568 122.820 -0.389 0.000 2.553 70 A HA -0.147 4.163 4.320 -0.016 0.000 0.258 70 A C -1.032 176.235 177.584 -0.527 0.000 1.069 70 A CA 1.480 53.376 52.037 -0.235 0.000 0.767 70 A CB -0.122 18.947 19.000 0.114 0.000 0.997 70 A HN 0.314 8.482 8.150 0.031 0.000 0.512 71 Q N 0.544 120.207 119.800 -0.229 0.000 2.737 71 Q HA 0.088 4.361 4.340 -0.112 0.000 0.307 71 Q C -2.317 173.601 176.000 -0.137 0.000 0.905 71 Q CA -0.917 54.771 55.803 -0.192 0.000 0.753 71 Q CB 1.061 29.649 28.738 -0.250 0.000 1.463 71 Q HN -0.489 7.666 8.270 -0.192 0.000 0.455 72 Q N -1.112 118.555 119.800 -0.221 0.000 2.396 72 Q HA 0.079 4.421 4.340 0.004 0.000 0.220 72 Q C -1.148 174.836 176.000 -0.027 0.000 0.900 72 Q CA 1.449 57.150 55.803 -0.170 0.000 0.925 72 Q CB 1.879 30.292 28.738 -0.542 0.000 1.065 72 Q HN 0.520 8.612 8.270 -0.298 0.000 0.535 73 T N -1.952 112.569 114.554 -0.056 0.000 2.906 73 T HA 0.258 4.444 4.350 -0.537 -0.158 0.295 73 T C -1.214 173.455 174.700 -0.053 0.000 1.075 73 T CA -2.289 59.678 62.100 -0.221 0.000 1.005 73 T CB 2.492 71.227 68.868 -0.222 0.000 1.136 73 T HN -0.487 7.696 8.240 -0.094 0.000 0.498 74 C N 2.565 121.679 119.300 -0.310 0.000 2.649 74 C HA 0.061 4.997 4.460 0.395 -0.239 0.377 74 C C 0.655 175.643 174.990 -0.005 0.000 1.321 74 C CA -0.576 58.460 59.018 0.030 0.000 2.368 74 C CB 1.366 29.053 27.740 -0.088 0.000 2.597 74 C HN 0.341 8.200 8.230 -0.735 -0.071 0.678 75 E N 2.698 122.922 120.200 0.040 0.000 2.501 75 E HA 0.122 4.471 4.350 -0.003 0.000 0.201 75 E C -0.728 175.875 176.600 0.004 0.000 1.016 75 E CA 1.559 57.968 56.400 0.016 0.000 0.920 75 E CB -0.078 29.644 29.700 0.036 0.000 1.023 75 E HN 0.339 8.748 8.360 0.083 0.000 0.474 76 D N -1.417 118.983 120.400 0.000 0.000 2.504 76 D HA 0.045 4.681 4.640 -0.006 0.000 0.276 76 D C 0.246 176.530 176.300 -0.026 0.000 1.073 76 D CA 0.948 54.944 54.000 -0.006 0.000 0.905 76 D CB 2.011 42.816 40.800 0.008 0.000 1.350 76 D HN -0.159 8.150 8.370 0.005 0.065 0.496 77 C N -2.320 116.953 119.300 -0.046 0.000 3.403 77 C HA 0.352 4.779 4.460 -0.054 0.000 0.317 77 C C 0.420 175.341 174.990 -0.115 0.000 1.346 77 C CA -1.813 57.162 59.018 -0.071 0.000 1.743 77 C CB 1.578 29.276 27.740 -0.070 0.000 2.308 77 C HN -0.733 7.472 8.230 -0.043 0.000 0.675 78 S N -0.433 115.182 115.700 -0.140 0.000 3.641 78 S HA -0.389 4.180 4.470 -0.186 -0.210 0.346 78 S C -1.152 173.288 174.600 -0.266 0.000 1.074 78 S CA 0.824 58.916 58.200 -0.179 0.000 1.026 78 S CB -0.930 62.200 63.200 -0.117 0.000 0.908 78 S HN 0.048 8.291 8.310 -0.112 0.000 0.479 79 T N 2.495 116.809 114.554 -0.401 0.000 2.761 79 T HA -0.046 4.126 4.350 -0.298 0.000 0.296 79 T C -0.338 173.935 174.700 -0.710 0.000 0.934 79 T CA 0.848 62.670 62.100 -0.463 0.000 1.091 79 T CB 0.468 69.089 68.868 -0.412 0.000 0.896 79 T HN -0.698 7.283 8.240 -0.407 0.014 0.515 80 L N 8.358 129.337 121.223 -0.406 0.000 2.654 80 L HA -0.309 3.833 4.340 -0.331 0.000 0.271 80 L C -0.514 176.182 176.870 -0.291 0.000 1.169 80 L CA 0.823 55.475 54.840 -0.312 0.000 0.947 80 L CB -0.350 41.630 42.059 -0.132 0.000 1.232 80 L HN 0.640 8.705 8.230 -0.275 0.000 0.486 81 F N 5.241 125.124 119.950 -0.111 0.000 2.816 81 F HA -0.073 4.394 4.527 -0.100 0.000 0.302 81 F C -0.285 175.517 175.800 0.004 0.000 1.178 81 F CA 0.255 58.173 58.000 -0.136 0.000 1.421 81 F CB 0.157 38.921 39.000 -0.394 0.000 1.114 81 F HN 0.586 8.686 8.300 -0.333 0.000 0.573 82 G N -3.178 105.730 108.800 0.180 0.000 2.350 82 G HA2 -0.131 3.943 3.960 0.190 0.000 0.274 82 G HA3 -0.131 4.025 3.960 0.327 0.000 0.274 82 G C -0.997 174.036 174.900 0.222 0.000 1.621 82 G CA -0.369 44.871 45.100 0.234 0.000 0.935 82 G HN -0.793 7.436 8.290 0.078 0.107 0.694 83 E N 2.671 122.982 120.200 0.186 0.000 2.147 83 E HA -0.364 4.064 4.350 0.129 0.000 0.199 83 E C -0.194 176.565 176.600 0.265 0.000 1.005 83 E CA 2.517 59.025 56.400 0.181 0.000 0.810 83 E CB 0.347 30.144 29.700 0.162 0.000 0.736 83 E HN 0.211 8.670 8.360 0.164 0.000 0.460 84 Y N -1.037 119.370 120.300 0.179 0.000 2.335 84 Y HA -0.021 4.650 4.550 0.201 0.000 0.338 84 Y C -2.540 173.513 175.900 0.256 0.000 0.977 84 Y CA -0.648 57.560 58.100 0.181 0.000 1.114 84 Y CB 1.937 40.452 38.460 0.093 0.000 1.182 84 Y HN -0.844 7.642 8.280 0.366 0.014 0.463 85 Y N 5.697 125.842 120.300 -0.259 0.000 2.326 85 Y HA 0.583 5.306 4.550 0.049 -0.144 0.331 85 Y C -2.083 173.590 175.900 -0.379 0.000 0.962 85 Y CA -3.460 54.589 58.100 -0.085 0.000 1.167 85 Y CB 0.564 39.154 38.460 0.217 0.000 1.148 85 Y HN -0.108 8.031 8.280 -0.235 0.000 0.463 86 C N 7.605 126.553 119.300 -0.587 0.000 2.401 86 C HA 0.386 4.375 4.460 -0.784 0.000 0.365 86 C C 0.759 175.399 174.990 -0.583 0.000 1.250 86 C CA -1.511 57.133 59.018 -0.625 0.000 2.131 86 C CB 2.115 29.646 27.740 -0.348 0.000 2.445 86 C HN 0.412 8.350 8.230 -0.487 0.000 0.550 87 S N 6.976 122.341 115.700 -0.558 0.000 2.475 87 S HA -0.032 4.295 4.470 -0.238 0.000 0.224 87 S C 0.647 174.851 174.600 -0.660 0.000 1.042 87 S CA 2.309 60.265 58.200 -0.406 0.000 0.935 87 S CB 0.325 63.380 63.200 -0.242 0.000 0.801 87 S HN 0.368 8.312 8.310 -0.610 0.000 0.509 88 I N 0.257 120.529 120.570 -0.497 0.000 2.193 88 I HA -0.216 3.785 4.170 -0.281 0.000 0.240 88 I C 1.171 177.108 176.117 -0.299 0.000 1.084 88 I CA 2.530 63.643 61.300 -0.313 0.000 1.365 88 I CB 0.590 38.549 38.000 -0.069 0.000 1.064 88 I HN -0.578 7.348 8.210 -0.473 0.000 0.410 89 C N -5.850 113.281 119.300 -0.281 0.000 2.514 89 C HA -0.109 3.956 4.460 -0.658 0.000 0.271 89 C C -0.591 174.123 174.990 -0.461 0.000 1.399 89 C CA -0.114 58.650 59.018 -0.423 0.000 1.765 89 C CB -0.707 26.858 27.740 -0.291 0.000 1.893 89 C HN -0.730 7.345 8.230 -0.258 0.000 0.531 90 H N -4.929 113.928 119.070 -0.355 0.000 2.770 90 H HA -0.410 4.049 4.556 -0.479 -0.190 0.309 90 H C -2.077 172.814 175.328 -0.729 0.000 1.206 90 H CA -0.043 55.732 56.048 -0.456 0.000 1.147 90 H CB -2.542 27.074 29.762 -0.244 0.000 1.422 90 H HN 0.102 7.848 8.280 -0.669 0.133 0.420 91 L N -3.171 117.604 121.223 -0.746 0.000 2.334 91 L HA 0.425 4.387 4.340 -0.631 0.000 0.273 91 L C -2.619 173.730 176.870 -0.868 0.000 1.013 91 L CA -1.125 53.279 54.840 -0.726 0.000 0.816 91 L CB 3.169 44.916 42.059 -0.519 0.000 1.278 91 L HN -0.390 7.460 8.230 -0.634 0.000 0.431 92 F N 1.408 121.316 119.950 -0.069 0.000 2.500 92 F HA 0.764 5.538 4.527 0.108 -0.182 0.349 92 F C -1.177 174.659 175.800 0.061 0.000 1.127 92 F CA -1.854 56.175 58.000 0.049 0.000 0.998 92 F CB 2.228 41.281 39.000 0.089 0.000 1.237 92 F HN 0.337 8.527 8.300 -0.184 0.000 0.439 93 D N 2.248 122.797 120.400 0.248 0.000 2.738 93 D HA 0.515 5.319 4.640 0.274 0.000 0.237 93 D C -0.601 175.845 176.300 0.242 0.000 1.123 93 D CA -1.246 52.901 54.000 0.245 0.000 0.856 93 D CB 3.897 44.841 40.800 0.239 0.000 1.552 93 D HN -0.213 8.322 8.370 0.275 0.000 0.480 94 K N -0.343 120.179 120.400 0.203 0.000 2.185 94 K HA -0.190 4.231 4.320 0.168 0.000 0.245 94 K C -0.411 176.272 176.600 0.138 0.000 1.035 94 K CA 0.496 56.879 56.287 0.159 0.000 0.847 94 K CB 0.391 32.962 32.500 0.119 0.000 1.056 94 K HN -0.173 8.202 8.250 0.208 0.000 0.518 95 D N -0.411 120.056 120.400 0.112 0.000 2.385 95 D HA -0.151 4.548 4.640 0.098 0.000 0.260 95 D C -0.525 175.807 176.300 0.053 0.000 1.326 95 D CA 1.186 55.238 54.000 0.087 0.000 1.023 95 D CB -0.487 40.361 40.800 0.081 0.000 1.083 95 D HN 0.191 8.736 8.370 0.105 -0.112 0.517 96 K N 5.193 125.612 120.400 0.031 0.000 3.167 96 K HA 0.026 4.355 4.320 0.014 0.000 0.208 96 K C -1.288 175.295 176.600 -0.028 0.000 1.159 96 K CA -1.282 55.009 56.287 0.007 0.000 1.018 96 K CB -0.099 32.410 32.500 0.015 0.000 0.927 96 K HN -0.329 7.935 8.250 0.025 0.000 0.476 97 R N -1.199 119.291 120.500 -0.016 0.000 3.184 97 R HA -0.391 3.949 4.340 0.000 0.000 0.242 97 R C -1.988 174.266 176.300 -0.078 0.000 0.907 97 R CA 0.897 56.985 56.100 -0.020 0.000 0.618 97 R CB -2.011 28.290 30.300 0.002 0.000 1.016 97 R HN -0.006 8.209 8.270 0.006 0.059 0.469 98 Q N -3.342 116.373 119.800 -0.142 0.000 2.377 98 Q HA 0.135 4.433 4.340 -0.295 -0.134 0.271 98 Q C -1.979 173.832 176.000 -0.316 0.000 1.077 98 Q CA -1.986 53.655 55.803 -0.270 0.000 0.820 98 Q CB 3.777 32.343 28.738 -0.287 0.000 1.347 98 Q HN -0.528 7.661 8.270 -0.135 0.000 0.444 99 Y N -1.936 118.184 120.300 -0.300 0.000 2.512 99 Y HA 0.392 4.728 4.550 -0.357 0.000 0.348 99 Y C -2.049 173.758 175.900 -0.154 0.000 0.990 99 Y CA -2.328 55.625 58.100 -0.245 0.000 1.033 99 Y CB 2.646 41.034 38.460 -0.120 0.000 1.259 99 Y HN 0.852 8.606 8.280 -0.710 0.101 0.461 100 H N 4.546 123.656 119.070 0.067 0.000 2.604 100 H HA 0.212 4.842 4.556 -0.064 -0.111 0.306 100 H C -0.783 174.657 175.328 0.188 0.000 1.075 100 H CA -0.409 55.682 56.048 0.071 0.000 1.357 100 H CB 0.727 30.569 29.762 0.134 0.000 1.426 100 H HN 0.260 8.723 8.280 0.306 0.000 0.470 101 C N 8.923 128.095 119.300 -0.212 0.000 2.499 101 C HA 0.123 4.653 4.460 0.117 0.000 0.386 101 C C 0.601 175.479 174.990 -0.186 0.000 1.293 101 C CA -0.696 58.284 59.018 -0.064 0.000 1.884 101 C CB 0.878 28.615 27.740 -0.005 0.000 2.509 101 C HN 0.461 8.433 8.230 -0.430 0.000 0.566 102 E N 6.365 126.548 120.200 -0.027 0.000 2.076 102 E HA -0.166 4.265 4.350 0.134 0.000 0.190 102 E C 0.633 177.187 176.600 -0.076 0.000 0.979 102 E CA 2.274 58.684 56.400 0.017 0.000 0.807 102 E CB 0.159 29.876 29.700 0.029 0.000 0.761 102 E HN 0.511 8.862 8.360 -0.015 0.000 0.454 103 S N -1.509 114.061 115.700 -0.217 0.000 2.400 103 S HA -0.207 4.187 4.470 -0.127 0.000 0.232 103 S C 0.972 175.525 174.600 -0.077 0.000 1.025 103 S CA 2.247 60.301 58.200 -0.243 0.000 0.993 103 S CB 0.154 62.885 63.200 -0.783 0.000 0.808 103 S HN 0.124 8.257 8.310 -0.296 0.000 0.478 104 C N -1.986 117.269 119.300 -0.074 0.000 2.611 104 C HA 0.098 4.581 4.460 0.040 0.000 0.282 104 C C 1.211 176.171 174.990 -0.050 0.000 1.321 104 C CA 0.674 59.688 59.018 -0.007 0.000 1.747 104 C CB 0.746 28.500 27.740 0.024 0.000 2.124 104 C HN -0.585 7.536 8.230 -0.152 0.018 0.531 105 G N 0.766 109.505 108.800 -0.102 0.000 2.160 105 G HA2 -0.396 3.675 3.960 0.140 0.000 0.251 105 G HA3 -0.396 3.590 3.960 0.043 0.000 0.251 105 G C -1.310 173.560 174.900 -0.050 0.000 1.008 105 G CA 0.991 46.085 45.100 -0.011 0.000 0.724 105 G HN 0.266 8.277 8.290 -0.142 0.194 0.514 106 I N -10.645 109.733 120.570 -0.322 0.000 2.892 106 I HA 0.735 4.918 4.170 0.023 0.000 0.306 106 I C -1.060 174.811 176.117 -0.411 0.000 1.078 106 I CA -3.526 57.658 61.300 -0.194 0.000 1.032 106 I CB 3.094 41.072 38.000 -0.037 0.000 1.229 106 I HN -0.936 7.008 8.210 -0.376 0.039 0.435 107 C N 2.677 121.876 119.300 -0.168 0.000 2.593 107 C HA 0.046 4.401 4.460 -0.174 0.000 0.409 107 C C 0.167 174.992 174.990 -0.275 0.000 1.304 107 C CA 0.232 59.150 59.018 -0.167 0.000 2.007 107 C CB -1.950 25.744 27.740 -0.076 0.000 2.614 107 C HN 0.499 8.686 8.230 -0.072 0.000 0.585 108 R N 1.829 122.052 120.500 -0.462 0.000 2.836 108 R HA 0.382 4.486 4.340 -0.393 0.000 0.269 108 R C -1.895 173.972 176.300 -0.721 0.000 1.010 108 R CA -2.811 52.928 56.100 -0.600 0.000 0.930 108 R CB 3.103 32.935 30.300 -0.779 0.000 1.218 108 R HN 0.798 8.647 8.270 -0.512 0.114 0.473 109 I N -0.061 120.142 120.570 -0.611 0.000 2.336 109 I HA 0.100 4.017 4.170 -0.422 0.000 0.292 109 I C 0.105 175.823 176.117 -0.664 0.000 0.991 109 I CA -1.660 59.337 61.300 -0.504 0.000 1.227 109 I CB -0.058 37.754 38.000 -0.313 0.000 1.366 109 I HN 0.258 8.148 8.210 -0.533 0.000 0.466 110 G N 8.104 116.670 108.800 -0.390 0.000 2.735 110 G HA2 0.215 3.971 3.960 -0.340 0.000 0.192 110 G HA3 0.215 4.283 3.960 0.088 -0.054 0.192 110 G C -2.013 172.787 174.900 -0.168 0.000 1.547 110 G CA -0.689 44.284 45.100 -0.212 0.000 1.080 110 G HN 0.415 8.433 8.290 -0.267 0.112 0.569 111 P HA 0.154 4.647 4.420 0.123 0.000 0.271 111 P C 0.033 177.505 177.300 0.287 0.000 1.226 111 P CA -0.796 62.407 63.100 0.172 0.000 0.765 111 P CB 1.417 33.210 31.700 0.155 0.000 0.835 112 K N 5.939 126.470 120.400 0.218 0.000 2.163 112 K HA -0.548 3.831 4.320 0.097 0.000 0.210 112 K C 1.959 178.642 176.600 0.139 0.000 1.048 112 K CA 3.389 59.696 56.287 0.033 0.000 0.928 112 K CB -0.584 31.703 32.500 -0.355 0.000 0.716 112 K HN 0.479 8.865 8.250 0.226 0.000 0.459 113 E N -3.868 116.409 120.200 0.127 0.000 2.065 113 E HA -0.295 4.102 4.350 0.078 0.000 0.201 113 E C 0.801 177.490 176.600 0.149 0.000 1.016 113 E CA 2.517 58.984 56.400 0.113 0.000 0.818 113 E CB -0.368 29.386 29.700 0.090 0.000 0.749 113 E HN -0.008 8.401 8.360 0.111 0.017 0.453 114 D N -2.938 117.590 120.400 0.215 0.000 2.690 114 D HA 0.085 4.737 4.640 0.020 0.000 0.236 114 D C -1.154 175.077 176.300 -0.114 0.000 1.218 114 D CA -0.235 53.813 54.000 0.079 0.000 0.829 114 D CB -0.064 40.768 40.800 0.053 0.000 1.009 114 D HN -0.318 8.136 8.370 0.282 0.085 0.482 115 F N -1.934 118.048 119.950 0.054 0.000 2.741 115 F HA -0.013 4.519 4.527 -0.137 -0.087 0.313 115 F C -2.278 173.567 175.800 0.074 0.000 1.153 115 F CA 0.001 57.994 58.000 -0.011 0.000 0.931 115 F CB 4.488 43.533 39.000 0.075 0.000 1.335 115 F HN -0.392 7.888 8.300 0.272 0.183 0.460 116 F N -5.048 115.062 119.950 0.265 0.000 2.817 116 F HA 0.368 4.964 4.527 0.116 0.000 0.317 116 F C -3.089 172.833 175.800 0.203 0.000 1.168 116 F CA -1.119 56.977 58.000 0.161 0.000 0.911 116 F CB 1.959 41.014 39.000 0.092 0.000 1.337 116 F HN 0.731 8.930 8.300 -0.169 0.000 0.464 117 H N 1.442 120.832 119.070 0.532 0.000 2.658 117 H HA 0.425 5.247 4.556 0.271 -0.103 0.337 117 H C -1.511 174.031 175.328 0.356 0.000 1.009 117 H CA -0.747 55.510 56.048 0.349 0.000 1.231 117 H CB 2.133 32.006 29.762 0.185 0.000 1.508 117 H HN -0.008 8.650 8.280 0.630 0.000 0.517 118 C N 7.879 127.162 119.300 -0.027 0.000 2.401 118 C HA 0.295 4.831 4.460 0.127 0.000 0.365 118 C C -0.309 174.627 174.990 -0.090 0.000 1.250 118 C CA -0.996 58.044 59.018 0.037 0.000 2.131 118 C CB 1.302 29.140 27.740 0.164 0.000 2.445 118 C HN 0.205 8.319 8.230 -0.194 0.000 0.550 119 L N 4.506 125.773 121.223 0.074 0.000 2.056 119 L HA -0.026 4.419 4.340 0.175 0.000 0.202 119 L C 1.706 178.613 176.870 0.062 0.000 1.086 119 L CA 2.293 57.196 54.840 0.105 0.000 0.758 119 L CB 0.211 42.334 42.059 0.105 0.000 0.912 119 L HN 0.379 8.662 8.230 0.088 0.000 0.446 120 K N -2.774 117.661 120.400 0.057 0.000 2.097 120 K HA -0.309 4.036 4.320 0.042 0.000 0.214 120 K C 1.119 177.748 176.600 0.048 0.000 1.052 120 K CA 2.481 58.798 56.287 0.049 0.000 0.932 120 K CB -0.569 31.959 32.500 0.047 0.000 0.716 120 K HN 0.286 8.570 8.250 0.058 0.000 0.455 121 C N -4.054 115.277 119.300 0.052 0.000 2.475 121 C HA -0.033 4.452 4.460 0.041 0.000 0.279 121 C C -0.416 174.565 174.990 -0.015 0.000 1.322 121 C CA 0.448 59.482 59.018 0.026 0.000 1.734 121 C CB -0.113 27.637 27.740 0.017 0.000 2.005 121 C HN -0.202 8.064 8.230 0.072 0.007 0.495 122 N N -3.801 114.874 118.700 -0.042 0.000 2.814 122 N HA -0.375 4.417 4.740 0.078 -0.005 0.247 122 N C -1.737 173.745 175.510 -0.048 0.000 1.089 122 N CA 0.741 53.792 53.050 0.001 0.000 0.682 122 N CB -1.958 36.557 38.487 0.047 0.000 0.970 122 N HN -0.181 8.066 8.380 -0.054 0.101 0.554 123 L N -10.940 110.112 121.223 -0.284 0.000 2.838 123 L HA 0.579 4.918 4.340 -0.003 0.000 0.266 123 L C -1.278 175.387 176.870 -0.341 0.000 1.040 123 L CA -1.568 53.158 54.840 -0.189 0.000 0.906 123 L CB 2.024 44.021 42.059 -0.103 0.000 1.501 123 L HN -0.713 7.223 8.230 -0.490 0.000 0.407 124 C N -0.759 118.501 119.300 -0.067 0.000 2.536 124 C HA 0.172 4.750 4.460 0.043 -0.092 0.396 124 C C -0.532 174.376 174.990 -0.138 0.000 1.279 124 C CA 0.585 59.603 59.018 0.000 0.000 2.148 124 C CB -1.242 26.562 27.740 0.107 0.000 2.584 124 C HN 0.231 8.458 8.230 -0.005 0.000 0.579 125 L N 2.258 123.305 121.223 -0.293 0.000 2.472 125 L HA 0.392 4.555 4.340 -0.295 0.000 0.260 125 L C -1.267 175.061 176.870 -0.904 0.000 0.963 125 L CA -1.162 53.352 54.840 -0.543 0.000 0.829 125 L CB 4.763 46.444 42.059 -0.630 0.000 1.348 125 L HN 0.930 8.890 8.230 -0.273 0.106 0.408 126 T N 1.904 116.109 114.554 -0.582 0.000 2.918 126 T HA 0.038 3.782 4.350 -1.009 0.000 0.302 126 T C 1.870 176.151 174.700 -0.698 0.000 1.045 126 T CA 0.101 61.691 62.100 -0.849 0.000 1.114 126 T CB 0.752 69.077 68.868 -0.905 0.000 0.965 126 T HN 0.225 8.251 8.240 -0.357 0.000 0.540 127 T N 6.795 121.081 114.554 -0.447 0.000 2.699 127 T HA -0.479 4.248 4.350 0.627 0.000 0.268 127 T C 1.606 176.352 174.700 0.078 0.000 1.036 127 T CA 4.746 66.902 62.100 0.093 0.000 1.147 127 T CB -0.379 68.521 68.868 0.054 0.000 0.862 127 T HN 0.129 7.889 8.240 -0.626 0.105 0.446 128 N N 1.107 119.744 118.700 -0.105 0.000 2.242 128 N HA -0.304 4.421 4.740 -0.025 0.000 0.191 128 N C 0.469 175.997 175.510 0.029 0.000 1.005 128 N CA 2.271 55.290 53.050 -0.052 0.000 0.877 128 N CB 0.151 38.573 38.487 -0.108 0.000 0.983 128 N HN -0.614 7.600 8.380 -0.260 0.010 0.439 129 L N -2.201 119.064 121.223 0.071 0.000 3.047 129 L HA 0.194 4.623 4.340 0.149 0.000 0.242 129 L C -1.628 175.526 176.870 0.473 0.000 1.315 129 L CA -1.433 53.523 54.840 0.193 0.000 1.042 129 L CB -0.694 41.437 42.059 0.120 0.000 1.420 129 L HN -0.258 7.796 8.230 -0.014 0.169 0.517 130 R N 1.225 121.950 120.500 0.375 0.000 2.870 130 R HA -0.039 4.514 4.340 0.355 0.000 0.254 130 R C -0.181 176.151 176.300 0.054 0.000 1.392 130 R CA 0.542 56.798 56.100 0.260 0.000 1.322 130 R CB -1.166 29.208 30.300 0.122 0.000 1.205 130 R HN -0.055 8.294 8.270 0.240 0.066 0.597 131 G N 5.215 114.018 108.800 0.005 0.000 2.612 131 G HA2 -0.304 3.519 3.960 -0.228 0.000 0.200 131 G HA3 -0.304 3.605 3.960 -0.085 0.000 0.200 131 G C -0.565 174.252 174.900 -0.138 0.000 1.053 131 G CA 0.109 45.130 45.100 -0.133 0.000 0.707 131 G HN -0.139 8.224 8.290 0.121 0.000 0.497 132 K N 1.455 121.843 120.400 -0.019 0.000 2.074 132 K HA -0.225 4.083 4.320 -0.019 0.000 0.209 132 K C 0.107 176.709 176.600 0.003 0.000 1.048 132 K CA 1.172 57.460 56.287 0.003 0.000 0.926 132 K CB 0.075 32.604 32.500 0.048 0.000 0.713 132 K HN 0.141 8.356 8.250 0.040 0.059 0.444 133 H N -1.096 118.000 119.070 0.043 0.000 2.790 133 H HA -0.032 4.540 4.556 0.026 0.000 0.358 133 H C -1.677 173.669 175.328 0.029 0.000 1.103 133 H CA -0.507 55.565 56.048 0.039 0.000 1.426 133 H CB 1.002 30.800 29.762 0.060 0.000 1.424 133 H HN -0.106 8.276 8.280 0.180 0.006 0.599 134 K N 1.331 121.768 120.400 0.062 0.000 2.098 134 K HA 0.260 4.514 4.320 -0.110 0.000 0.258 134 K C -1.024 175.648 176.600 0.119 0.000 0.973 134 K CA -1.023 55.266 56.287 0.003 0.000 0.898 134 K CB 1.376 33.886 32.500 0.017 0.000 1.057 134 K HN 0.081 8.420 8.250 0.148 0.000 0.447 135 C N -1.267 118.064 119.300 0.051 0.000 2.374 135 C HA 0.217 4.761 4.460 0.139 0.000 0.412 135 C C -0.244 174.773 174.990 0.045 0.000 1.421 135 C CA -0.099 58.970 59.018 0.085 0.000 2.484 135 C CB 0.662 28.446 27.740 0.072 0.000 2.598 135 C HN 0.376 8.600 8.230 -0.010 0.000 0.584 136 I N 2.873 123.455 120.570 0.020 0.000 2.488 136 I HA 0.115 4.297 4.170 0.018 0.000 0.299 136 I C -1.590 174.533 176.117 0.010 0.000 0.984 136 I CA -0.399 60.909 61.300 0.014 0.000 1.250 136 I CB 1.702 39.706 38.000 0.006 0.000 1.389 136 I HN -0.485 7.729 8.210 0.007 0.000 0.488 137 E N 5.335 125.541 120.200 0.010 0.000 2.277 137 E HA 0.158 4.513 4.350 0.008 0.000 0.274 137 E C -1.643 174.959 176.600 0.004 0.000 1.022 137 E CA -0.509 55.896 56.400 0.008 0.000 0.853 137 E CB 0.855 30.561 29.700 0.010 0.000 1.086 137 E HN 0.287 8.654 8.360 0.011 0.000 0.397 138 S N 1.039 116.740 115.700 0.002 0.000 2.578 138 S HA 0.050 4.520 4.470 0.001 0.000 0.285 138 S C -1.231 173.368 174.600 -0.000 0.000 1.126 138 S CA -0.174 58.026 58.200 0.000 0.000 0.878 138 S CB 1.202 64.400 63.200 -0.002 0.000 1.091 138 S HN 0.188 8.500 8.310 0.003 0.000 0.450 139 G N 2.378 111.178 108.800 -0.000 0.000 2.944 139 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.471 139 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.471 139 G C -1.787 173.113 174.900 0.000 0.000 1.388 139 G CA -0.258 44.842 45.100 -0.001 0.000 1.087 139 G HN -0.002 8.288 8.290 -0.000 0.000 0.596 140 P HA 0.027 4.447 4.420 0.001 0.000 0.215 140 P C -0.083 177.217 177.300 0.000 0.000 1.157 140 P CA 0.143 63.243 63.100 0.000 0.000 0.859 140 P CB 0.494 32.194 31.700 -0.000 0.000 0.786 141 S N 0.511 116.211 115.700 0.000 0.000 2.498 141 S HA -0.065 4.406 4.470 0.000 0.000 0.281 141 S C -0.022 174.579 174.600 0.001 0.000 1.265 141 S CA 0.531 58.731 58.200 0.000 0.000 1.071 141 S CB 0.334 63.533 63.200 -0.000 0.000 0.894 141 S HN -0.258 8.051 8.310 -0.000 0.000 0.491 142 S N 4.359 120.059 115.700 0.001 0.000 2.745 142 S HA 0.121 4.592 4.470 0.002 0.000 0.292 142 S C 0.183 174.783 174.600 0.002 0.000 1.133 142 S CA -0.511 57.690 58.200 0.002 0.000 0.998 142 S CB 0.849 64.051 63.200 0.002 0.000 1.087 142 S HN -0.062 8.249 8.310 0.001 0.000 0.551 143 G N 0.000 108.801 108.800 0.002 0.000 5.446 143 G HA2 0.000 nan 3.960 nan 0.000 0.244 143 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 143 G CA 0.000 45.101 45.100 0.002 0.000 0.502 143 G HN 0.000 8.291 8.290 0.002 0.000 0.925